N-[(1-ethyl-1H-indazol-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 818263
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c12c(c(nc(n1)C)NCc1nn(c3c1cccc3)CC)cnn2C
• Canonical SMILES: CCn1nc(c2c1cccc2)CNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H19N7/c1-4-24-15-8-6-5-7-12(15)14(22-24)10-18-16-13-9-19-23(3)17(13)21-11(2)20-16/h5-9H,4,10H2,1-3H3,(H,18,20,21)
• InChIKey: FQOLARVLOHAEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• LogD (pH = 5.5): 2.0067837
• LogD (pH = 7.4): 2.19929
• Log P: 2.202395
• 摩尔折射率: 117.1078 cm^3
• 极化性: 36.206062 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.612137
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 2.08
• LOG S: -4.88
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1